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CHEMDIV-ZINC01506823

 MMsINC code: MMs00866815
Type: Neutral
Formula: C24H23N3O3S2
SMILES:   s1c2c(nc1-c1ccc(NC(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)cc1)cccc2
InChI:   InChI=1/C24H23N3O3S2/c1-3-27(4-2)32(29,30)20-15-11-17(12-16-20)23(28)25-19-13-9-18(10-14-19)24-26-21-7-5-6-8-22(21)31-24/h5-16H,3-4H2,1-2H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=90.3892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.598 g/mol  logS: -7.29362  SlogP: 5.2461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305269  Sterimol/B1: 2.37186  Sterimol/B2: 3.78581  Sterimol/B3: 4.9903
  Sterimol/B4: 6.34412  Sterimol/L: 24.0331 
 
 Surface and Volume Properties
  Accessible surface: 740.43  Positive charged surface: 400.564  Negative charged surface: 339.866  Volume: 424.75
  Hydrophobic surface: 586.487  Hydrophilic surface: 153.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.